GENERAL INFO
Title:
c3b
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/320680
Program:
Gaussian 16 ES64L-G16RevB.01
Author:
Cambeiro, Xacobe
Formula:
C14H17NO5Rh
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM
Atomic radii
SMD-Coulomb.
Solvent
DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1084.77492871
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1411
-3.4244
1.3608
3.6876
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.1022
-106.6945
-108.3481
-10.1025
5.1569
0.9337
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1084.77492871
Eh
Zero-point correction
0.300529
Eh
Thermal correction to Energy
0.322483
Eh
Thermal correction to Enthalpy
0.323427
Eh
Thermal correction to Gibbs Free Energy
0.247093
Eh
Sum of electronic and zero-point Energies
-1084.474400
Eh
Sum of electronic and thermal Energies
-1084.452446
Eh
Sum of electronic and thermal Enthalpies
-1084.451502
Eh
Sum of electronic and thermal Free Energies
-1084.527836
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.6614
36.2610
37.8471
55.6197
61.8556
67.9653
69.1877
81.1059
93.9841
101.6332
118.4656
149.6662
153.8535
158.6793
197.0220
200.9126
222.1005
232.8916
257.5716
259.7424
299.3903
328.8949
345.4760
393.8206
400.1470
407.8481
461.3475
483.0465
503.8189
576.4453
598.9412
602.2221
625.9611
644.6007
662.4921
683.4422
744.5945
754.5067
776.6230
788.4364
829.5896
833.9263
861.3699
880.3434
886.3055
901.3914
912.6948
922.6617
934.5356
979.7168
980.3832
1006.4419
1034.0102
1041.3498
1045.8760
1075.6466
1076.4960
1080.7019
1092.9579
1109.0388
1113.2922
1136.2672
1143.3034
1182.0902
1187.5576
1213.7870
1270.4063
1295.9947
1301.0240
1316.3972
1325.4562
1395.2110
1405.0980
1418.0671
1436.8596
1457.5043
1459.2729
1467.4116
1471.5521
1474.4037
1490.1555
1492.4594
1499.4824
1505.8593
1509.8218
1520.7994
1548.7408
1583.2059
1645.6397
1742.9854
1755.9045
3082.5081
3087.0151
3090.4012
3163.3426
3167.7632
3174.7145
3216.2313
3219.1950
3231.2171
3284.2843
3285.8774
3286.0022
3292.8021
3300.5823
3307.3151
3326.0690
3481.2017
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.1411
-3.4244
1.3608
3.6876
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.1022
-106.6945
-108.3481
-10.1025
5.1569
0.9337
Report data
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